molcraft 0.1.0a5__tar.gz → 0.1.0a6__tar.gz

{molcraft-0.1.0a5 → molcraft-0.1.0a6}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: molcraft
-Version: 0.1.0a5
+Version: 0.1.0a6
 Summary: Graph Neural Networks for Molecular Machine Learning
 Author-email: Alexander Kensert <alexander.kensert@gmail.com>
 License: MIT License
@@ -55,7 +55,7 @@ Dynamic: license-file
 - Customizable and serializable **layers** and **models**
 - Customizable **GraphTensor**
 - Fast and efficient featurization of molecular graphs
-- Efficient and easy-to-use input pipelines using TF **records**
+- Fast and efficient input pipelines using TF **records**
 
 ## Examples 
 
@@ -106,20 +106,7 @@ print(pred)
 # featurizers.save_featurizer(featurizer, '/tmp/featurizer.json')
 # models.save_model(model, '/tmp/model.keras')
 
-# featurizers.load_featurizer('/tmp/featurizer.json')
-# models.load_model('/tmp/model.keras')
+# loaded_featurizer = featurizers.load_featurizer('/tmp/featurizer.json')
+# loaded_model = models.load_model('/tmp/model.keras')
 ```
 
-## Installation
-
-Install the pre-release of molcraft via pip:
-
-```bash
-pip install molcraft --pre
-```
-
-with GPU support:
-
-```bash
-pip install molcraft[gpu] --pre
-```

{molcraft-0.1.0a5 → molcraft-0.1.0a6}/README.md

@@ -11,7 +11,7 @@
 - Customizable and serializable **layers** and **models**
 - Customizable **GraphTensor**
 - Fast and efficient featurization of molecular graphs
-- Efficient and easy-to-use input pipelines using TF **records**
+- Fast and efficient input pipelines using TF **records**
 
 ## Examples 
 
@@ -62,20 +62,7 @@ print(pred)
 # featurizers.save_featurizer(featurizer, '/tmp/featurizer.json')
 # models.save_model(model, '/tmp/model.keras')
 
-# featurizers.load_featurizer('/tmp/featurizer.json')
-# models.load_model('/tmp/model.keras')
+# loaded_featurizer = featurizers.load_featurizer('/tmp/featurizer.json')
+# loaded_model = models.load_model('/tmp/model.keras')
 ```
 
-## Installation
-
-Install the pre-release of molcraft via pip:
-
-```bash
-pip install molcraft --pre
-```
-
-with GPU support:
-
-```bash
-pip install molcraft[gpu] --pre
-```

{molcraft-0.1.0a5 → molcraft-0.1.0a6}/molcraft/__init__.py

@@ -1,4 +1,4 @@
-__version__ = '0.1.0a5'
+__version__ = '0.1.0a6'
 
 import os
 os.environ["TF_CPP_MIN_LOG_LEVEL"] = "3"
@@ -14,4 +14,5 @@ from molcraft import ops
 from molcraft import records 
 from molcraft import tensors
 from molcraft import callbacks
-from molcraft import datasets
+from molcraft import datasets
+from molcraft import losses

{molcraft-0.1.0a5 → molcraft-0.1.0a6}/molcraft/chem.py

@@ -11,6 +11,7 @@ from rdkit.Chem import rdMolTransforms
 from rdkit.Chem import rdPartialCharges
 from rdkit.Chem import rdMolDescriptors
 from rdkit.Chem import rdForceFieldHelpers
+from rdkit.Chem import rdFingerprintGenerator
 
 
 class Mol(Chem.Mol):
@@ -579,8 +580,7 @@ def _calc_mmff_energies(
             energies.append(float('nan'))
     return energies
 
-
-def _split_mol_by_confs(mol: Mol) -> list[Mol]:
+def unpack_conformers(mol: Mol) -> list[Mol]:
     mols = []
     for conf in mol.get_conformers():
         new_mol = Chem.Mol(mol)
@@ -590,11 +590,77 @@ def _split_mol_by_confs(mol: Mol) -> list[Mol]:
         mols.append(new_mol)
     return mols
 
+_fingerprint_types = {
+    'rdkit': rdFingerprintGenerator.GetRDKitFPGenerator,
+    'morgan': rdFingerprintGenerator.GetMorganGenerator,
+    'topological_torsion': rdFingerprintGenerator.GetTopologicalTorsionGenerator,
+    'atom_pair': rdFingerprintGenerator.GetAtomPairGenerator,
+}
+
+def _get_fingerprint(
+    mol: Mol,
+    fp_type: str = 'morgan',
+    binary: bool = True,
+    dtype: str = 'float32',
+    **kwargs,
+) -> np.ndarray:
+    fingerprint: rdFingerprintGenerator.FingerprintGenerator64 = (
+        _fingerprint_types[fp_type](**kwargs)
+    )
+    if not isinstance(mol, Mol):
+        mol = Mol.from_encoding(mol)
+    if binary:
+        fp: np.ndarray = fingerprint.GetFingerprintAsNumPy(mol)
+    else:
+        fp: np.ndarray = fingerprint.GetCountFingerprintAsNumPy(mol)
+    return fp.astype(dtype)
+
+def _rdkit_fingerprint(
+    mol: Chem.Mol, 
+    size: int = 2048, 
+    *,
+    min_path: int = 1, 
+    max_path: int = 7, 
+    binary: bool = True,
+    dtype: str = 'float32',
+) -> np.ndarray:
+    fp_param = {'fpSize': size, 'minPath': min_path, 'maxPath': max_path}
+    return _get_fingerprint(mol, 'rdkit', binary, dtype, **fp_param)
+
+def _morgan_fingerprint(
+    mol: Chem.Mol, 
+    size: int = 2048, 
+    *,
+    radius: int = 3, 
+    binary: bool = True,
+    dtype: str = 'float32',
+) -> np.ndarray:
+    fp_param = {'radius': radius, 'fpSize': size}
+    return _get_fingerprint(mol, 'morgan', binary, dtype, **fp_param)
+
+def _topological_torsion_fingerprint(
+    mol: Chem.Mol, 
+    size: int = 2048, 
+    *,
+    binary: bool = True,
+    dtype: str = 'float32',
+) -> np.ndarray:
+    fp_param = {'fpSize': size}
+    return _get_fingerprint(mol, 'topological_torsion', binary, dtype, **fp_param)
+
+def _atom_pair_fingerprint(
+    mol: Chem.Mol, 
+    size: int = 2048, 
+    *,
+    binary: bool = True,
+    dtype: str = 'float32',
+) -> np.ndarray:
+    fp_param = {'fpSize': size}
+    return _get_fingerprint(mol, 'atom_pair', binary, dtype, **fp_param)
+
 def warn(message: str) -> None:
     warnings.warn(
         message=message,
         category=UserWarning,
         stacklevel=1,
     )
-
-    

{molcraft-0.1.0a5 → molcraft-0.1.0a6}/molcraft/conformers.py

@@ -23,7 +23,7 @@ class ConformerEmbedder(ConformerProcessor):
     def __init__(
         self, 
         method: str = 'ETKDGv3',
-        num_conformers: int = 10, 
+        num_conformers: int = 5, 
         force: bool = True,
         **kwargs,
     ) -> None:

{molcraft-0.1.0a5 → molcraft-0.1.0a6}/molcraft/featurizers.py

@@ -175,7 +175,7 @@ class MolGraphFeaturizer(Featurizer):
             default_bond_features = (
                 bond_features == 'auto' or bond_features == 'default'
             )
-            if default_bond_features or self.radius > 1 or self.self_loops:
+            if default_bond_features or self.radius > 1:
                 vocab = ['zero', 'single', 'double', 'triple', 'aromatic']
                 bond_features = [
                     features.BondType(vocab)
@@ -215,7 +215,7 @@ class MolGraphFeaturizer(Featurizer):
         if mol is None:
             warn(
                 f'Could not obtain `chem.Mol` from {x}. '
-                'Proceeding without it.'
+                'Returning `None` (proceeding without it).'
             )
             return None
         
@@ -254,24 +254,17 @@ class MolGraphFeaturizer(Featurizer):
 
         node = {}
         node['feature'] = atom_feature
-
-        if bond_feature is not None and (self.radius > 1 or self.self_loops):
-            # Append 'zero order' bond feature encoding, which encodes non-bonds. 
-            zero_bond_feature = np.array(
-                [[1., 0., 0., 0., 0.]], dtype=bond_feature.dtype
-            )
-            bond_feature = np.concatenate(
-                [bond_feature, zero_bond_feature], axis=0
-            )    
         
         edge = {}
         if self.radius == 1:
             edge['source'], edge['target'] = mol.adjacency(
                 fill='full', sparse=True, self_loops=self.self_loops, dtype=self.index_dtype
             )
+            if self.self_loops:
+                bond_feature = np.pad(bond_feature, [(0, 1), (0, 0)])
             if bond_feature is not None:
                 bond_indices = []
-                for (atom_i, atom_j) in zip(edge['source'], edge['target']):
+                for atom_i, atom_j in zip(edge['source'], edge['target']):
                     if atom_i == atom_j:
                         bond_indices.append(-1)
                     else:
@@ -279,6 +272,8 @@ class MolGraphFeaturizer(Featurizer):
                             mol.get_bond_between_atoms(atom_i, atom_j).index
                         )
                 edge['feature'] = bond_feature[bond_indices]
+                if self.self_loops:
+                    edge['self_loop'] = (edge['source'] == edge['target'])
         else:
             paths = chem.get_shortest_paths(
                 mol, radius=self.radius, self_loops=self.self_loops
@@ -293,6 +288,12 @@ class MolGraphFeaturizer(Featurizer):
                 [len(path) - 1 for path in paths], dtype=self.index_dtype
             )
             if bond_feature is not None:
+                zero_bond_feature = np.array(
+                    [[1., 0., 0., 0., 0.]], dtype=bond_feature.dtype
+                )
+                bond_feature = np.concatenate(
+                    [bond_feature, zero_bond_feature], axis=0
+                )    
                 edge['feature'] = self._expand_bond_features(
                     mol, paths, bond_feature,
                 )
@@ -511,7 +512,7 @@ class MolGraphFeaturizer3D(MolGraphFeaturizer):
                 steps=[
                     conformers.ConformerEmbedder(
                         method='ETKDGv3', 
-                        num_conformers=10
+                        num_conformers=5
                     ),
                 ]
             )
@@ -588,7 +589,7 @@ class MolGraphFeaturizer3D(MolGraphFeaturizer):
             edge_feature = self.bond_features(mol)
 
         edge = {}
-        mols = chem._split_mol_by_confs(mol)
+        mols = chem.unpack_conformers(mol)
         tensor_list = []
         for i, mol in enumerate(mols):
             node_conformer = copy.deepcopy(node)
@@ -734,6 +735,11 @@ def _add_super_edges(
             ]
         )
 
+    if 'self_loop' in edge:
+        edge['self_loop'] = np.pad(
+            edge['self_loop'], [(0, num_nodes * num_super_nodes * 2)],
+            constant_values=False,
+        )
     if 'length' in edge:
         edge['length'] = np.pad(edge['length'], [(0, 0), (1, 0)])
         zero_array = np.zeros([num_nodes * num_super_nodes * 2], dtype='int32')